2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

C16H19ClN2OS — CID 135402763

IUPAC2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C16H19ClN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-7-5-6-8-13(12)17/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyRBVDHOZGAQHBRG-UHFFFAOYSA-N
MW322.86 g/mol
LogP4.21
Rot. Bonds5

About 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402763) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135402763
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C16H19ClN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-7-5-6-8-13(12)17/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyRBVDHOZGAQHBRG-UHFFFAOYSA-N
XLogP4.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135402763) is 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccccc2Cl)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is RBVDHOZGAQHBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-7-5-6-8-13(12)17/h5-8,10H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 322.86 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[(2-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).